Experiment: 2MD9

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.7 mM [U-100% 13C; U-100% 15N] PCP, 50 mM sodium phosphate, 0.15 mM DSS	95% H2O/5% D2O		6.8	ambient	298
2	2D 1H-13C HSQC aliphatic	0.7 mM [U-100% 13C; U-100% 15N] PCP, 50 mM sodium phosphate, 0.15 mM DSS	95% H2O/5% D2O		6.8	ambient	298
3	2D 1H-13C HSQC aromatic	0.7 mM [U-100% 13C; U-100% 15N] PCP, 50 mM sodium phosphate, 0.15 mM DSS	95% H2O/5% D2O		6.8	ambient	298
4	3D HNCACB	0.7 mM [U-100% 13C; U-100% 15N] PCP, 50 mM sodium phosphate, 0.15 mM DSS	95% H2O/5% D2O		6.8	ambient	298
5	3D H(CCCO)NH-TOCSY	0.7 mM [U-100% 13C; U-100% 15N] PCP, 50 mM sodium phosphate, 0.15 mM DSS	95% H2O/5% D2O		6.8	ambient	298
6	3D (H)C(CCO)NH-TOCSY	0.7 mM [U-100% 13C; U-100% 15N] PCP, 50 mM sodium phosphate, 0.15 mM DSS	95% H2O/5% D2O		6.8	ambient	298
7	3D 1H-15N NOESY	0.7 mM [U-100% 13C; U-100% 15N] PCP, 50 mM sodium phosphate, 0.15 mM DSS	95% H2O/5% D2O		6.8	ambient	298
8	3D 1H-13C NOESY aromatic	0.7 mM [U-100% 13C; U-100% 15N] PCP, 50 mM sodium phosphate, 0.15 mM DSS	95% H2O/5% D2O		6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
molecular dynamics		TALOS

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	geometry optimization	TALOS		Cornilescu, Delaglio and Bax
2	peak picking	Sparky	3.114	Goddard
3	chemical shift assignment	Sparky	3.114	Goddard
4	collection	TopSpin	3.0	Bruker Biospin
5	processing	TopSpin	3.0	Bruker Biospin
6	structure solution	CYANA	3.96	Guntert, Mumenthaler and Wuthrich
7	refinement	OPALp	1.4	Luginbuhl, Guntert, Billeter and Wuthrich

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.